1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea

C19H29FN4O — CID 52535068

IUPAC1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NC[C@H]1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C19H29FN4O/c20-17-4-6-18(7-5-17)24-12-8-16(15-24)14-22-19(25)21-9-13-23-10-2-1-3-11-23/h4-7,16H,1-3,8-15H2,(H2,21,22,25)/t16-/m1/s1
InChIKeyDVMCMMXKYHPNQT-MRXNPFEDSA-N
MW348.47 g/mol
LogP2.44
Rot. Bonds6

About 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea

1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 52535068) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID52535068
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC Name1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NC[C@H]1CCN(c2ccc(F)cc2)C1
InChIInChI=1S/C19H29FN4O/c20-17-4-6-18(7-5-17)24-12-8-16(15-24)14-22-19(25)21-9-13-23-10-2-1-3-11-23/h4-7,16H,1-3,8-15H2,(H2,21,22,25)/t16-/m1/s1
InChIKeyDVMCMMXKYHPNQT-MRXNPFEDSA-N
XLogP2.44
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
CID 124832010
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
CID 51125802
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535572
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S)-2-piperidin-1-ylpropyl]urea
CID 52533150
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea (CID 52535068) is 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)NC[C@H]1CCN(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is DVMCMMXKYHPNQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29FN4O/c20-17-4-6-18(7-5-17)24-12-8-16(15-24)14-22-19(25)21-9-13-23-10-2-1-3-11-23/h4-7,16H,1-3,8-15H2,(H2,21,22,25)/t16-/m1/s1.
What are the key properties of 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 348.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 52535068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).